(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C23H34O6S — CID 162883108

IUPAC(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O
InChIInChI=1S/C23H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-20(25)23(28)29)19(24)15-14-17-22(26)27/h6-7,9-13,16,19,21,24H,2-5,8,14-15,17-18H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,21-/m1/s1
InChIKeyIBQMGZLNUJDKJY-BQBAIIJPSA-N
MW438.59 g/mol
LogP4.55
Rot. Bonds18

About (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 162883108) has the molecular formula C23H34O6S and a molecular weight of 438.59 g/mol. Its IUPAC name is (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID162883108
Molecular FormulaC23H34O6S
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Name(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O
InChIInChI=1S/C23H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-20(25)23(28)29)19(24)15-14-17-22(26)27/h6-7,9-13,16,19,21,24H,2-5,8,14-15,17-18H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,21-/m1/s1
InChIKeyIBQMGZLNUJDKJY-BQBAIIJPSA-N
XLogP4.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid with MolForge

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Related Compounds

(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283135
(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
CID 97304118
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
CID 125183360
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
CID 78410471

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 162883108) is (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O.
What is the InChIKey of (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The InChIKey is IBQMGZLNUJDKJY-BQBAIIJPSA-N. The full InChI is InChI=1S/C23H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-20(25)23(28)29)19(24)15-14-17-22(26)27/h6-7,9-13,16,19,21,24H,2-5,8,14-15,17-18H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,21-/m1/s1.
What are the key properties of (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 438.59 g/mol, XLogP of 4.55, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 162883108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).